Trifluridine - Moligand™, ≥98% , CAS No.70-00-8

CAS: 70-00-8 Cat. No.: T129222 Molecular Weight: 296.2 EC Number: 200-722-8 PubChem CID: 6256

GRADE & PURITY Moligand™, ≥98%

Synonyms

F3DThd | MFCD00006534 | NCGC00166323-01 | D00391 | F3T | HMS3715C14 | Tox21_112411_1 | TRIFLURIDINE (USP MONOGRAPH) | Tox21_112411 | Trifluridine (USAN:USP:INN) | cid_6256 | SRI-10817-12 | Trifluridinum | RMW9V5RW38 | Uridine, 2'-deoxy-5-(trifluoromethyl)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Trifluridine is an anti-herpesvirus antiviral agent by interacting viral DNA replication, used primarily on the eye.

Specifications

Synonyms

F3DThd | MFCD00006534 | NCGC00166323-01 | D00391 | F3T | HMS3715C14 | Tox21_112411_1 | TRIFLURIDINE (USP MONOGRAPH) | Tox21_112411 | Trifluridine (USAN:USP:INN) | cid_6256 | SRI-10817-12 | Trifluridinum | RMW9V5RW38 | Uridine, 2'-deoxy-5-(trifluoromethyl)

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Description:IC50 Value: 1 uM ( Hela cell) [1]Trifluridine (also called trifluorothymidine or TFT) is an anti-herpesvirus antiviral drug, used primarily on the eye. Trifluorothymidine (TFT) is well known to be converted to TFT-monophosphate by thymidine ki

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Product Properties

• ALogP: -0.5

Names and Identifiers

• Pubchem Sid: 504751041
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751041
• Canonical Smiles: C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
• InChIKey: VSQQQLOSPVPRAZ-RRKCRQDMSA-N
• INCHI: 1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
• RTECS: XP2087500
• Alternate CAS: 70-00-8
• PubChem CID: 6256
• MeSH Entry Terms: 2'-deoxy-5-(trifluoromethyl)uridine;5 Trifluoromethyl 2' deoxyuridine;5-Trifluoromethyl-2'-deoxyuridine;TFT Ophtiole;Triflumann;Trifluoridine;Trifluorothymidine;Trifluridine;Viromidin;Virophta;Viroptic
• Molecular Weight: 296.2
• Reaxy-Rn: 568095

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Pyrimidones Hydroxypyrimidines Hydropyrimidines Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Pyrimidine - Tetrahydrofuran - Heteroaromatic compound - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
• External Descriptors: organofluorine compound - nucleoside analogue - pyrimidine 2'-deoxyribonucleoside

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYMS Tclin Thymidylate synthase (1651 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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Associated Targets(non-human)

TK Thymidine kinase (276 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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tmk Thymidylate kinase (360 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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deoA Thymidine phosphorylase (531 Activities)

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Plasmodium falciparum (966862 Activities)

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Human alphaherpesvirus 2 (4932 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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Vaccinia virus (4609 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Hepatitis B virus (7925 Activities)

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Vesicular stomatitis virus (4460 Activities)

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Duck hepatitis B virus (235 Activities)

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L1210 (27553 Activities)

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Sarcoma-180 (387 Activities)

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Vero (26788 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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LMP1 Latent membrane protein 1 (726 Activities)

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recD Exodeoxyribonuclease V (225 Activities)

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Macacine alphaherpesvirus 1 (205 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 59 mg/mL Water 59 mg/mL Ethanol 59 mg/mL
• Sensitivity: Moisture sensitive
• Specific Rotation[α]: +47.0 ～ +53.0°(C=1,H2O)
• Melt Point(°C): 189°C
• Molecular Weight: 296.200 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 296.062 Da
• Monoisotopic Mass: 296.062 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Huiqun Huang, Hongyuan Huang, Jie Yang, Huan Yang, Jing Dai, Zhuo Li, Wen Yao, Xinrong Guo.  (2024)  Synthesis of P, N-dopped carbon nanosheets for highly sensitive fluorescence analysis of nitrofuran antibiotics in fish.  FOOD CHEMISTRY,      [PMID:39024887] [10.1016/j.foodchem.2024.140445]